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Compound Detail

CHEMBL2079232

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CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079232
Phase Preclinical
Structure Type MOL
InChI Key KKXDIDTZXUDGDY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
4.99
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O
MW 375.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 9.05 9.05 0.9 2
Unchecked
CHEMBL612545
 IC50 9.05 7.715 0.9 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.11 6.11 784.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.78 5.78 1680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 0.9 nM 9.05 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 0.9 nM 9.05 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 0.9 nM 9.05 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 54.0 nM 7.27 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 54.0 nM 7.27 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 54.0 nM 7.27 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 784.0 nM 6.11 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 1680.0 nM 5.78 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine